1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid

C15H21N3O10S2 — CID 171154767

IUPAC1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O6S2.C2H2O4/c1-2-11-23(19,20)14-7-9-15(10-8-14)24(21,22)13-6-4-3-5-12(13)16(17)18;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHMWZNXPYSWKACP-UHFFFAOYSA-N
MW467.48 g/mol
LogP-0.20
Rot. Bonds6

About 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid

1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid (PubChem CID 171154767) has the molecular formula C15H21N3O10S2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
PubChem CID171154767
Molecular FormulaC15H21N3O10S2
Molecular Weight467.48 g/mol
Exact Mass467.07
IUPAC Name1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O6S2.C2H2O4/c1-2-11-23(19,20)14-7-9-15(10-8-14)24(21,22)13-6-4-3-5-12(13)16(17)18;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHMWZNXPYSWKACP-UHFFFAOYSA-N
XLogP-0.20
TPSA192.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2902712
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
1-(2-methylphenyl)sulfonyl-4-propylsulfonylpiperazine
CID 110819045
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
CID 8687826
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
CID 90483306
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid (CID 171154767) is 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid is CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid?
The InChIKey is HMWZNXPYSWKACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S2.C2H2O4/c1-2-11-23(19,20)14-7-9-15(10-8-14)24(21,22)13-6-4-3-5-12(13)16(17)18;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid?
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid has a molecular weight of 467.48 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 171154767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).